(1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one

C19H20ClNO2 — CID 100999081

IUPAC(1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
SMILESC[C@@H]1C[C@]2(c3ccc(Cl)cc3)OC[C@@H]3[C@@H]([C@@H]4C=C[C@H]3C4)N2C1=O
InChIInChI=1S/C19H20ClNO2/c1-11-9-19(14-4-6-15(20)7-5-14)21(18(11)22)17-13-3-2-12(8-13)16(17)10-23-19/h2-7,11-13,16-17H,8-10H2,1H3/t11-,12+,13-,16+,17-,19-/m1/s1
InChIKeyFGCDQPFQJMSDIM-PGIIFBBBSA-N
MW329.83 g/mol
LogP3.58
Rot. Bonds1

About (1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one

(1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one (PubChem CID 100999081) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is (1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one.

Molecular Properties

Compound Name(1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
PubChem CID100999081
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name(1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
SMILESC[C@@H]1C[C@]2(c3ccc(Cl)cc3)OC[C@@H]3[C@@H]([C@@H]4C=C[C@H]3C4)N2C1=O
InChIInChI=1S/C19H20ClNO2/c1-11-9-19(14-4-6-15(20)7-5-14)21(18(11)22)17-13-3-2-12(8-13)16(17)10-23-19/h2-7,11-13,16-17H,8-10H2,1H3/t11-,12+,13-,16+,17-,19-/m1/s1
InChIKeyFGCDQPFQJMSDIM-PGIIFBBBSA-N
XLogP3.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one with MolForge

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Related Compounds

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CID 201904
(7R,8aS)-8a-(4-chlorophenyl)-7-methyl-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one
CID 21629747
(1R,4S,6S,9R)-6-(4-chlorophenyl)-4-methyl-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one
CID 21629750
(1S,2S,5S,7S,10R,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
CID 21629758
(1R,2S,5S,7S,10R,11S)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
CID 21629760
Methylene-bridged Isoindolo[2,1-a][3,1]benzoxazinone
CID 21680541
7,10-Methano-10b-p-tolyl-3,4,6a,7,8,9,10,10a-octahydro-2h-[1,3] oxazino[2,3-a]isoindol-6-one
CID 73164136
Pentacyclic Methylene-bridged Isoindolo[2,1-a][3,1]benzoxazinone
CID 168306703
3a-(4-Chlorophenyl)-3,3a,5a,6,9,9a-hexahydro-5H-pyrrolo[1,2-a][3,1]benzoxazin-1(2H)-one
CID 606745
(1S,2R,5S,10S,11R,14S,15R,16R)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one
CID 638848
(1S,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one
CID 15329240
(8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one
CID 15939289

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one?
The IUPAC name of (1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one (CID 100999081) is (1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one.
What is the SMILES notation for (1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one?
The canonical SMILES for (1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one is C[C@@H]1C[C@]2(c3ccc(Cl)cc3)OC[C@@H]3[C@@H]([C@@H]4C=C[C@H]3C4)N2C1=O.
What is the InChIKey of (1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one?
The InChIKey is FGCDQPFQJMSDIM-PGIIFBBBSA-N. The full InChI is InChI=1S/C19H20ClNO2/c1-11-9-19(14-4-6-15(20)7-5-14)21(18(11)22)17-13-3-2-12(8-13)16(17)10-23-19/h2-7,11-13,16-17H,8-10H2,1H3/t11-,12+,13-,16+,17-,19-/m1/s1.
What are the key properties of (1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one?
(1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one has a molecular weight of 329.83 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one is sourced from PubChem (CID 100999081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).